(3aS,6aS)-2-(cyclopropylmethyl)-1-oxo-5-{thieno[3,2-d]pyrimidin-4-yl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 838743
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: [C@]12([C@H](C(=O)N(C2)CC2CC2)CN(c2c3sccc3ncn2)C1)C(=O)O
• Canonical SMILES: O=C1N(CC2CC2)C[C@@]2([C@H]1CN(C2)c1ncnc2c1scc2)C(=O)O
• InChI: InChI=1S/C17H18N4O3S/c22-15-11-6-20(14-13-12(3-4-25-13)18-9-19-14)7-17(11,16(23)24)8-21(15)5-10-1-2-10/h3-4,9-11H,1-2,5-8H2,(H,23,24)/t11-,17-/m0/s1
• InChIKey: RUXLRUWNORVEIH-GTNSWQLSSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(cyclopropylmethyl)-1-oxo-5-{thieno[3,2-d]pyrimidin-4-yl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(cyclopropylmethyl)-1-oxo-5-{thieno[3,2-d]pyrimidin-4-yl}-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclopropylmethyl)-1-oxo-5-thieno[3,2-d]pyrimidin-4-ylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.5917177
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.24122505
• LogD (pH = 7.4): -1.4973205
• Log P: 0.9988771
• 摩尔折射率: 91.7173 cm^3
• 极化性: 35.705875 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.5
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4